3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde

C11H13NO5 — CID 62116416

IUPAC3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
SMILESCC(C)(O)COc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-11(2,14)7-17-10-5-8(6-13)3-4-9(10)12(15)16/h3-6,14H,7H2,1-2H3
InChIKeyJYLVTSKUEWLRKI-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.56
Rot. Bonds5

About 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde

3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde (PubChem CID 62116416) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
PubChem CID62116416
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
SMILESCC(C)(O)COc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-11(2,14)7-17-10-5-8(6-13)3-4-9(10)12(15)16/h3-6,14H,7H2,1-2H3
InChIKeyJYLVTSKUEWLRKI-UHFFFAOYSA-N
XLogP1.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde?
The IUPAC name of 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde (CID 62116416) is 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde?
The canonical SMILES for 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde is CC(C)(O)COc1cc(C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde?
The InChIKey is JYLVTSKUEWLRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-11(2,14)7-17-10-5-8(6-13)3-4-9(10)12(15)16/h3-6,14H,7H2,1-2H3.
What are the key properties of 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde?
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde has a molecular weight of 239.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde is sourced from PubChem (CID 62116416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).